Density fitting (DF),[1–7] also known as resolution of the identity (RI), is used to reduce the complexity of electron repulsion integral (ERI) handling by expanding products of atomic orbital (AO) basis functions in a set of auxiliary basis functions. The loss of accuracy is negligible compared with other sources of errors. Given that the auxiliary basis set is only a few times larger than the AO basis set, DF can offer significant computational savings, both in the form of storage and computational effort.
Jonas Boström, Valera Veryazov, Francesco Aquilante, Thomas Bondo Pedersen, Roland Lindh (2014). Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 114, 321-327 [10.1002/qua.24563].
Analytical gradients of the second-order Møller-Plesset energy using Cholesky decompositions
AQUILANTE, FRANCESCO;
2014
Abstract
Density fitting (DF),[1–7] also known as resolution of the identity (RI), is used to reduce the complexity of electron repulsion integral (ERI) handling by expanding products of atomic orbital (AO) basis functions in a set of auxiliary basis functions. The loss of accuracy is negligible compared with other sources of errors. Given that the auxiliary basis set is only a few times larger than the AO basis set, DF can offer significant computational savings, both in the form of storage and computational effort.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
